4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide

C21H24Cl2N4O3 — CID 10218765

IUPAC4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1
InChIInChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)/t17-/m0/s1
InChIKeyGPLUUMAKBFSDIE-KRWDZBQOSA-N
MW451.35 g/mol
LogP2.79
Rot. Bonds7

About 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide

4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide (PubChem CID 10218765) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide
PubChem CID10218765
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1
InChIInChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)/t17-/m0/s1
InChIKeyGPLUUMAKBFSDIE-KRWDZBQOSA-N
XLogP2.79
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-N-(3-(4-morpholinyl)propyl)benzamide
CID 65659
ZM-274773
CID 9871234
3,4-dichloro-N-(2-morpholin-4-ylethyl)benzamide
CID 750384
3-chloro-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 2269216
4-({[({[(2R)-4-(3,4-Dichlorobenzyl)morpholin-2-yl]methyl}amino)carbonyl]amino}methyl)benzamide
CID 9825034
N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)-3,4-dichlorobenzamide
CID 10478397
4-[(3,4-Dichloro-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 11796211
N-[3-(benzylmethylamino)propyl]-3,4-dichlorobenzamide
CID 118607364
US9415055, 2,3-Dichloro-N-[(S)-2-(4-chloro-phenyl)-2-morpholin-4-yl-ethyl]benzamide
CID 73671885
2,3-Dichloro-N-[2-(4-chloro-phenyl)-2-morpholin-4-yl-ethyl]-benzamide
CID 73672826
3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide
CID 10217005
4-chloro-N-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]benzamide
CID 25163571

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide?
The IUPAC name of 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide (CID 10218765) is 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide.
What is the SMILES notation for 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide?
The canonical SMILES for 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide is NC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1.
What is the InChIKey of 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide?
The InChIKey is GPLUUMAKBFSDIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)/t17-/m0/s1.
What are the key properties of 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide?
4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide has a molecular weight of 451.35 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide is sourced from PubChem (CID 10218765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).